ID: ALA3770042

Max Phase: Preclinical

Molecular Formula: C19H23N3O

Molecular Weight: 309.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(-c2nnc(CNC34CC5CC(CC(C5)C3)C4)o2)cc1

Standard InChI:  InChI=1S/C19H23N3O/c1-2-4-16(5-3-1)18-22-21-17(23-18)12-20-19-9-13-6-14(10-19)8-15(7-13)11-19/h1-5,13-15,20H,6-12H2

Standard InChI Key:  MRZCVOAGLIPOOT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 309.41

Molecular Weight (Monoisotopic): 309.1841

AlogP: 3.80

#Rotatable Bonds: 4

Polar Surface Area: 50.95

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.25

CX LogP: 2.70

CX LogD: 1.79

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.93

Np Likeness Score: -1.20

References

1. Li F, Ma C, DeGrado WF, Wang J..  (2016)  Discovery of Highly Potent Inhibitors Targeting the Predominant Drug-Resistant S31N Mutant of the Influenza A Virus M2 Proton Channel.,  59  (3): [PMID:26771709] [10.1021/acs.jmedchem.5b01910]

Source

Source(1):

• Scientific Literature